USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A1189 THR OG1 : rot -18:sc= 0.105 USER MOD Single : A1190 SER OG : rot 180:sc= 0.0237 USER MOD Single : A1192 GLN : amide:sc= -0.033 X(o=-0.033,f=-0.45) USER MOD Single : A1194 LYS NZ :NH3+ -152:sc= -0.076 (180deg=-0.536) USER MOD Single : A1199 SER OG : rot -126:sc= 1.12 USER MOD Single : A1200 SER OG : rot 130:sc= 0 USER MOD Single : A1201 CYS SG : rot 180:sc= -0.228 USER MOD Single : A1203 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A1204 SER OG : rot -112:sc= 1.24 USER MOD Single : A1206 TYR OH : rot 180:sc= 0 USER MOD Single : A1208 CYS SG : rot 180:sc= 0 USER MOD Single : A1212 TYR OH : rot 180:sc= 0 USER MOD Single : A1217 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A1218 SER OG : rot 93:sc= -0.0278 USER MOD ----------------------------------------------------------------- ATOM 96 N THR A1189 -9.055 7.993 -2.010 1.00 0.00 N ATOM 97 CA THR A1189 -8.943 8.868 -3.160 1.00 0.00 C ATOM 98 C THR A1189 -8.097 8.215 -4.246 1.00 0.00 C ATOM 99 O THR A1189 -7.591 7.102 -4.070 1.00 0.00 O ATOM 100 CB THR A1189 -8.313 10.219 -2.770 1.00 0.00 C ATOM 101 OG1 THR A1189 -7.087 10.001 -2.060 1.00 0.00 O ATOM 102 CG2 THR A1189 -9.266 11.032 -1.908 1.00 0.00 C ATOM 0 HA THR A1189 -9.950 9.045 -3.539 1.00 0.00 H new ATOM 0 HB THR A1189 -8.109 10.777 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A1189 -7.057 9.077 -1.735 1.00 0.00 H new ATOM 0 HG21 THR A1189 -8.799 11.981 -1.645 1.00 0.00 H new ATOM 0 HG22 THR A1189 -10.186 11.221 -2.461 1.00 0.00 H new ATOM 0 HG23 THR A1189 -9.497 10.477 -0.999 1.00 0.00 H new ATOM 110 N SER A1190 -7.943 8.903 -5.367 1.00 0.00 N ATOM 111 CA SER A1190 -7.106 8.418 -6.452 1.00 0.00 C ATOM 112 C SER A1190 -5.634 8.730 -6.170 1.00 0.00 C ATOM 113 O SER A1190 -4.738 8.258 -6.870 1.00 0.00 O ATOM 114 CB SER A1190 -7.554 9.052 -7.769 1.00 0.00 C ATOM 115 OG SER A1190 -8.910 9.475 -7.688 1.00 0.00 O ATOM 0 H SER A1190 -8.389 9.802 -5.549 1.00 0.00 H new ATOM 0 HA SER A1190 -7.211 7.336 -6.531 1.00 0.00 H new ATOM 0 HB2 SER A1190 -6.916 9.904 -8.004 1.00 0.00 H new ATOM 0 HB3 SER A1190 -7.440 8.334 -8.581 1.00 0.00 H new ATOM 0 HG SER A1190 -9.178 9.880 -8.539 1.00 0.00 H new ATOM 121 N ALA A1191 -5.397 9.529 -5.132 1.00 0.00 N ATOM 122 CA ALA A1191 -4.048 9.868 -4.712 1.00 0.00 C ATOM 123 C ALA A1191 -3.535 8.878 -3.671 1.00 0.00 C ATOM 124 O ALA A1191 -2.332 8.784 -3.434 1.00 0.00 O ATOM 125 CB ALA A1191 -4.007 11.284 -4.162 1.00 0.00 C ATOM 0 H ALA A1191 -6.131 9.954 -4.565 1.00 0.00 H new ATOM 0 HA ALA A1191 -3.396 9.811 -5.584 1.00 0.00 H new ATOM 0 HB1 ALA A1191 -2.990 11.524 -3.851 1.00 0.00 H new ATOM 0 HB2 ALA A1191 -4.325 11.984 -4.935 1.00 0.00 H new ATOM 0 HB3 ALA A1191 -4.676 11.361 -3.305 1.00 0.00 H new ATOM 131 N GLN A1192 -4.454 8.150 -3.044 1.00 0.00 N ATOM 132 CA GLN A1192 -4.083 7.130 -2.077 1.00 0.00 C ATOM 133 C GLN A1192 -3.673 5.844 -2.785 1.00 0.00 C ATOM 134 O GLN A1192 -3.989 5.641 -3.960 1.00 0.00 O ATOM 135 CB GLN A1192 -5.232 6.847 -1.107 1.00 0.00 C ATOM 136 CG GLN A1192 -5.072 7.552 0.229 1.00 0.00 C ATOM 137 CD GLN A1192 -6.338 8.242 0.689 1.00 0.00 C ATOM 138 OE1 GLN A1192 -7.444 7.752 0.469 1.00 0.00 O ATOM 139 NE2 GLN A1192 -6.185 9.386 1.336 1.00 0.00 N ATOM 0 H GLN A1192 -5.459 8.249 -3.190 1.00 0.00 H new ATOM 0 HA GLN A1192 -3.234 7.507 -1.506 1.00 0.00 H new ATOM 0 HB2 GLN A1192 -6.171 7.158 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A1192 -5.300 5.772 -0.938 1.00 0.00 H new ATOM 0 HG2 GLN A1192 -4.766 6.826 0.982 1.00 0.00 H new ATOM 0 HG3 GLN A1192 -4.271 8.288 0.152 1.00 0.00 H new ATOM 0 HE21 GLN A1192 -5.250 9.759 1.498 1.00 0.00 H new ATOM 0 HE22 GLN A1192 -7.002 9.895 1.672 1.00 0.00 H new ATOM 148 N PHE A1193 -2.973 4.984 -2.065 1.00 0.00 N ATOM 149 CA PHE A1193 -2.521 3.727 -2.619 1.00 0.00 C ATOM 150 C PHE A1193 -3.503 2.616 -2.268 1.00 0.00 C ATOM 151 O PHE A1193 -3.791 2.375 -1.096 1.00 0.00 O ATOM 152 CB PHE A1193 -1.121 3.375 -2.101 1.00 0.00 C ATOM 153 CG PHE A1193 -0.605 2.080 -2.654 1.00 0.00 C ATOM 154 CD1 PHE A1193 -0.223 1.988 -3.981 1.00 0.00 C ATOM 155 CD2 PHE A1193 -0.530 0.948 -1.858 1.00 0.00 C ATOM 156 CE1 PHE A1193 0.228 0.796 -4.505 1.00 0.00 C ATOM 157 CE2 PHE A1193 -0.085 -0.247 -2.379 1.00 0.00 C ATOM 158 CZ PHE A1193 0.296 -0.323 -3.704 1.00 0.00 C ATOM 0 H PHE A1193 -2.707 5.138 -1.092 1.00 0.00 H new ATOM 0 HA PHE A1193 -2.471 3.829 -3.703 1.00 0.00 H new ATOM 0 HB2 PHE A1193 -0.430 4.177 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A1193 -1.145 3.316 -1.013 1.00 0.00 H new ATOM 0 HD1 PHE A1193 -0.279 2.861 -4.614 1.00 0.00 H new ATOM 0 HD2 PHE A1193 -0.823 1.003 -0.820 1.00 0.00 H new ATOM 0 HE1 PHE A1193 0.527 0.739 -5.541 1.00 0.00 H new ATOM 0 HE2 PHE A1193 -0.034 -1.124 -1.751 1.00 0.00 H new ATOM 0 HZ PHE A1193 0.647 -1.259 -4.112 1.00 0.00 H new ATOM 168 N LYS A1194 -4.018 1.950 -3.285 1.00 0.00 N ATOM 169 CA LYS A1194 -4.923 0.836 -3.080 1.00 0.00 C ATOM 170 C LYS A1194 -4.160 -0.481 -3.141 1.00 0.00 C ATOM 171 O LYS A1194 -3.167 -0.602 -3.859 1.00 0.00 O ATOM 172 CB LYS A1194 -6.036 0.853 -4.126 1.00 0.00 C ATOM 173 CG LYS A1194 -7.329 0.221 -3.646 1.00 0.00 C ATOM 174 CD LYS A1194 -8.437 1.250 -3.538 1.00 0.00 C ATOM 175 CE LYS A1194 -9.775 0.684 -3.982 1.00 0.00 C ATOM 176 NZ LYS A1194 -9.777 0.305 -5.421 1.00 0.00 N ATOM 0 H LYS A1194 -3.824 2.163 -4.264 1.00 0.00 H new ATOM 0 HA LYS A1194 -5.375 0.933 -2.093 1.00 0.00 H new ATOM 0 HB2 LYS A1194 -6.232 1.884 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A1194 -5.694 0.328 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A1194 -7.629 -0.568 -4.335 1.00 0.00 H new ATOM 0 HG3 LYS A1194 -7.169 -0.248 -2.675 1.00 0.00 H new ATOM 0 HD2 LYS A1194 -8.513 1.597 -2.507 1.00 0.00 H new ATOM 0 HD3 LYS A1194 -8.188 2.118 -4.149 1.00 0.00 H new ATOM 0 HE2 LYS A1194 -10.016 -0.191 -3.378 1.00 0.00 H new ATOM 0 HE3 LYS A1194 -10.557 1.421 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A1194 -10.743 0.382 -5.799 1.00 0.00 H new ATOM 0 HZ2 LYS A1194 -9.147 0.942 -5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A1194 -9.442 -0.674 -5.522 1.00 0.00 H new ATOM 190 N CYS A1195 -4.633 -1.459 -2.381 1.00 0.00 N ATOM 191 CA CYS A1195 -4.030 -2.787 -2.349 1.00 0.00 C ATOM 192 C CYS A1195 -4.319 -3.546 -3.647 1.00 0.00 C ATOM 193 O CYS A1195 -5.084 -3.072 -4.491 1.00 0.00 O ATOM 194 CB CYS A1195 -4.574 -3.566 -1.150 1.00 0.00 C ATOM 195 SG CYS A1195 -3.292 -4.237 -0.045 1.00 0.00 S ATOM 0 H CYS A1195 -5.443 -1.356 -1.770 1.00 0.00 H new ATOM 0 HA CYS A1195 -2.950 -2.680 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A1195 -5.227 -2.912 -0.573 1.00 0.00 H new ATOM 0 HB3 CYS A1195 -5.189 -4.389 -1.515 1.00 0.00 H new ATOM 200 N ALA A1196 -3.713 -4.726 -3.797 1.00 0.00 N ATOM 201 CA ALA A1196 -3.865 -5.527 -5.014 1.00 0.00 C ATOM 202 C ALA A1196 -5.302 -5.995 -5.214 1.00 0.00 C ATOM 203 O ALA A1196 -5.847 -5.869 -6.310 1.00 0.00 O ATOM 204 CB ALA A1196 -2.908 -6.712 -5.000 1.00 0.00 C ATOM 0 H ALA A1196 -3.112 -5.149 -3.090 1.00 0.00 H new ATOM 0 HA ALA A1196 -3.614 -4.886 -5.859 1.00 0.00 H new ATOM 0 HB1 ALA A1196 -3.037 -7.294 -5.912 1.00 0.00 H new ATOM 0 HB2 ALA A1196 -1.881 -6.350 -4.942 1.00 0.00 H new ATOM 0 HB3 ALA A1196 -3.120 -7.341 -4.135 1.00 0.00 H new ATOM 210 N ASP A1197 -5.917 -6.525 -4.160 1.00 0.00 N ATOM 211 CA ASP A1197 -7.330 -6.912 -4.211 1.00 0.00 C ATOM 212 C ASP A1197 -8.226 -5.671 -4.282 1.00 0.00 C ATOM 213 O ASP A1197 -9.345 -5.723 -4.790 1.00 0.00 O ATOM 214 CB ASP A1197 -7.701 -7.764 -2.991 1.00 0.00 C ATOM 215 CG ASP A1197 -9.089 -8.383 -3.094 1.00 0.00 C ATOM 216 OD1 ASP A1197 -9.551 -8.657 -4.221 1.00 0.00 O ATOM 217 OD2 ASP A1197 -9.733 -8.587 -2.042 1.00 0.00 O ATOM 0 H ASP A1197 -5.464 -6.697 -3.262 1.00 0.00 H new ATOM 0 HA ASP A1197 -7.487 -7.507 -5.111 1.00 0.00 H new ATOM 0 HB2 ASP A1197 -6.964 -8.558 -2.872 1.00 0.00 H new ATOM 0 HB3 ASP A1197 -7.651 -7.146 -2.095 1.00 0.00 H new ATOM 222 N GLY A1198 -7.712 -4.546 -3.790 1.00 0.00 N ATOM 223 CA GLY A1198 -8.460 -3.298 -3.834 1.00 0.00 C ATOM 224 C GLY A1198 -9.494 -3.177 -2.730 1.00 0.00 C ATOM 225 O GLY A1198 -10.343 -2.289 -2.766 1.00 0.00 O ATOM 0 H GLY A1198 -6.789 -4.475 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A1198 -7.763 -2.463 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A1198 -8.959 -3.216 -4.800 1.00 0.00 H new ATOM 229 N SER A1199 -9.425 -4.065 -1.747 1.00 0.00 N ATOM 230 CA SER A1199 -10.361 -4.048 -0.633 1.00 0.00 C ATOM 231 C SER A1199 -9.810 -3.226 0.531 1.00 0.00 C ATOM 232 O SER A1199 -10.464 -3.060 1.563 1.00 0.00 O ATOM 233 CB SER A1199 -10.632 -5.483 -0.187 1.00 0.00 C ATOM 234 OG SER A1199 -9.513 -6.307 -0.472 1.00 0.00 O ATOM 0 H SER A1199 -8.728 -4.808 -1.699 1.00 0.00 H new ATOM 0 HA SER A1199 -11.292 -3.582 -0.958 1.00 0.00 H new ATOM 0 HB2 SER A1199 -10.845 -5.505 0.882 1.00 0.00 H new ATOM 0 HB3 SER A1199 -11.515 -5.869 -0.696 1.00 0.00 H new ATOM 0 HG SER A1199 -9.803 -7.083 -0.996 1.00 0.00 H new ATOM 240 N SER A1200 -8.593 -2.728 0.360 1.00 0.00 N ATOM 241 CA SER A1200 -7.939 -1.917 1.373 1.00 0.00 C ATOM 242 C SER A1200 -7.194 -0.761 0.719 1.00 0.00 C ATOM 243 O SER A1200 -6.615 -0.922 -0.359 1.00 0.00 O ATOM 244 CB SER A1200 -6.964 -2.768 2.193 1.00 0.00 C ATOM 245 OG SER A1200 -6.856 -4.085 1.665 1.00 0.00 O ATOM 0 H SER A1200 -8.035 -2.875 -0.481 1.00 0.00 H new ATOM 0 HA SER A1200 -8.702 -1.517 2.041 1.00 0.00 H new ATOM 0 HB2 SER A1200 -5.982 -2.295 2.199 1.00 0.00 H new ATOM 0 HB3 SER A1200 -7.302 -2.816 3.228 1.00 0.00 H new ATOM 0 HG SER A1200 -5.910 -4.316 1.554 1.00 0.00 H new ATOM 251 N CYS A1201 -7.231 0.402 1.352 1.00 0.00 N ATOM 252 CA CYS A1201 -6.504 1.565 0.863 1.00 0.00 C ATOM 253 C CYS A1201 -5.699 2.201 1.988 1.00 0.00 C ATOM 254 O CYS A1201 -6.208 2.396 3.094 1.00 0.00 O ATOM 255 CB CYS A1201 -7.459 2.604 0.265 1.00 0.00 C ATOM 256 SG CYS A1201 -9.206 2.076 0.179 1.00 0.00 S ATOM 0 H CYS A1201 -7.759 0.566 2.209 1.00 0.00 H new ATOM 0 HA CYS A1201 -5.825 1.226 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A1201 -7.398 3.517 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A1201 -7.119 2.854 -0.740 1.00 0.00 H new ATOM 0 HG CYS A1201 -9.922 3.029 -0.339 1.00 0.00 H new ATOM 261 N ILE A1202 -4.441 2.499 1.706 1.00 0.00 N ATOM 262 CA ILE A1202 -3.584 3.215 2.640 1.00 0.00 C ATOM 263 C ILE A1202 -3.128 4.515 1.995 1.00 0.00 C ATOM 264 O ILE A1202 -3.308 4.709 0.793 1.00 0.00 O ATOM 265 CB ILE A1202 -2.345 2.388 3.066 1.00 0.00 C ATOM 266 CG1 ILE A1202 -1.762 1.617 1.876 1.00 0.00 C ATOM 267 CG2 ILE A1202 -2.706 1.433 4.196 1.00 0.00 C ATOM 268 CD1 ILE A1202 -0.251 1.604 1.847 1.00 0.00 C ATOM 0 H ILE A1202 -3.986 2.253 0.827 1.00 0.00 H new ATOM 0 HA ILE A1202 -4.166 3.410 3.541 1.00 0.00 H new ATOM 0 HB ILE A1202 -1.583 3.080 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A1202 -2.126 0.590 1.906 1.00 0.00 H new ATOM 0 HG13 ILE A1202 -2.131 2.059 0.951 1.00 0.00 H new ATOM 0 HG21 ILE A1202 -1.825 0.860 4.483 1.00 0.00 H new ATOM 0 HG22 ILE A1202 -3.064 2.003 5.054 1.00 0.00 H new ATOM 0 HG23 ILE A1202 -3.488 0.752 3.861 1.00 0.00 H new ATOM 0 HD11 ILE A1202 0.091 1.041 0.979 1.00 0.00 H new ATOM 0 HD12 ILE A1202 0.121 2.627 1.786 1.00 0.00 H new ATOM 0 HD13 ILE A1202 0.126 1.135 2.756 1.00 0.00 H new ATOM 280 N ASN A1203 -2.552 5.407 2.779 1.00 0.00 N ATOM 281 CA ASN A1203 -2.111 6.688 2.248 1.00 0.00 C ATOM 282 C ASN A1203 -0.809 6.541 1.479 1.00 0.00 C ATOM 283 O ASN A1203 -0.075 5.566 1.651 1.00 0.00 O ATOM 284 CB ASN A1203 -1.947 7.710 3.368 1.00 0.00 C ATOM 285 CG ASN A1203 -3.103 8.688 3.419 1.00 0.00 C ATOM 286 OD1 ASN A1203 -4.203 8.341 3.842 1.00 0.00 O ATOM 287 ND2 ASN A1203 -2.868 9.912 2.978 1.00 0.00 N ATOM 0 H ASN A1203 -2.379 5.273 3.775 1.00 0.00 H new ATOM 0 HA ASN A1203 -2.878 7.044 1.560 1.00 0.00 H new ATOM 0 HB2 ASN A1203 -1.869 7.191 4.323 1.00 0.00 H new ATOM 0 HB3 ASN A1203 -1.015 8.257 3.225 1.00 0.00 H new ATOM 0 HD21 ASN A1203 -3.614 10.607 2.981 1.00 0.00 H new ATOM 0 HD22 ASN A1203 -1.940 10.161 2.635 1.00 0.00 H new ATOM 294 N SER A1204 -0.525 7.525 0.636 1.00 0.00 N ATOM 295 CA SER A1204 0.670 7.524 -0.197 1.00 0.00 C ATOM 296 C SER A1204 1.936 7.702 0.648 1.00 0.00 C ATOM 297 O SER A1204 3.032 7.328 0.229 1.00 0.00 O ATOM 298 CB SER A1204 0.554 8.635 -1.241 1.00 0.00 C ATOM 299 OG SER A1204 -0.732 9.239 -1.188 1.00 0.00 O ATOM 0 H SER A1204 -1.117 8.346 0.510 1.00 0.00 H new ATOM 0 HA SER A1204 0.750 6.560 -0.700 1.00 0.00 H new ATOM 0 HB2 SER A1204 1.323 9.388 -1.066 1.00 0.00 H new ATOM 0 HB3 SER A1204 0.729 8.226 -2.236 1.00 0.00 H new ATOM 0 HG SER A1204 -1.230 9.019 -2.003 1.00 0.00 H new ATOM 305 N ARG A1205 1.768 8.252 1.851 1.00 0.00 N ATOM 306 CA ARG A1205 2.870 8.397 2.804 1.00 0.00 C ATOM 307 C ARG A1205 3.264 7.043 3.396 1.00 0.00 C ATOM 308 O ARG A1205 4.314 6.909 4.026 1.00 0.00 O ATOM 309 CB ARG A1205 2.481 9.366 3.927 1.00 0.00 C ATOM 310 CG ARG A1205 1.357 8.860 4.821 1.00 0.00 C ATOM 311 CD ARG A1205 1.299 9.629 6.132 1.00 0.00 C ATOM 312 NE ARG A1205 0.058 9.378 6.869 1.00 0.00 N ATOM 313 CZ ARG A1205 -1.125 9.925 6.568 1.00 0.00 C ATOM 314 NH1 ARG A1205 -1.229 10.825 5.597 1.00 0.00 N ATOM 315 NH2 ARG A1205 -2.200 9.596 7.267 1.00 0.00 N ATOM 0 H ARG A1205 0.874 8.606 2.190 1.00 0.00 H new ATOM 0 HA ARG A1205 3.728 8.801 2.267 1.00 0.00 H new ATOM 0 HB2 ARG A1205 3.359 9.564 4.542 1.00 0.00 H new ATOM 0 HB3 ARG A1205 2.180 10.316 3.485 1.00 0.00 H new ATOM 0 HG2 ARG A1205 0.405 8.956 4.299 1.00 0.00 H new ATOM 0 HG3 ARG A1205 1.503 7.799 5.026 1.00 0.00 H new ATOM 0 HD2 ARG A1205 2.150 9.350 6.753 1.00 0.00 H new ATOM 0 HD3 ARG A1205 1.389 10.696 5.929 1.00 0.00 H new ATOM 0 HE ARG A1205 0.099 8.743 7.666 1.00 0.00 H new ATOM 0 HH11 ARG A1205 -0.401 11.106 5.071 1.00 0.00 H new ATOM 0 HH12 ARG A1205 -2.137 11.235 5.377 1.00 0.00 H new ATOM 0 HH21 ARG A1205 -2.125 8.927 8.033 1.00 0.00 H new ATOM 0 HH22 ARG A1205 -3.103 10.012 7.039 1.00 0.00 H new ATOM 329 N TYR A1206 2.410 6.046 3.187 1.00 0.00 N ATOM 330 CA TYR A1206 2.662 4.700 3.675 1.00 0.00 C ATOM 331 C TYR A1206 3.123 3.796 2.539 1.00 0.00 C ATOM 332 O TYR A1206 3.270 2.596 2.715 1.00 0.00 O ATOM 333 CB TYR A1206 1.409 4.122 4.335 1.00 0.00 C ATOM 334 CG TYR A1206 1.238 4.571 5.763 1.00 0.00 C ATOM 335 CD1 TYR A1206 2.011 4.030 6.781 1.00 0.00 C ATOM 336 CD2 TYR A1206 0.312 5.549 6.092 1.00 0.00 C ATOM 337 CE1 TYR A1206 1.866 4.452 8.088 1.00 0.00 C ATOM 338 CE2 TYR A1206 0.160 5.975 7.395 1.00 0.00 C ATOM 339 CZ TYR A1206 0.942 5.424 8.388 1.00 0.00 C ATOM 340 OH TYR A1206 0.793 5.843 9.690 1.00 0.00 O ATOM 0 H TYR A1206 1.532 6.149 2.679 1.00 0.00 H new ATOM 0 HA TYR A1206 3.454 4.752 4.422 1.00 0.00 H new ATOM 0 HB2 TYR A1206 0.532 4.418 3.759 1.00 0.00 H new ATOM 0 HB3 TYR A1206 1.458 3.034 4.305 1.00 0.00 H new ATOM 0 HD1 TYR A1206 2.738 3.266 6.547 1.00 0.00 H new ATOM 0 HD2 TYR A1206 -0.300 5.984 5.316 1.00 0.00 H new ATOM 0 HE1 TYR A1206 2.475 4.021 8.869 1.00 0.00 H new ATOM 0 HE2 TYR A1206 -0.567 6.736 7.636 1.00 0.00 H new ATOM 0 HH TYR A1206 0.101 6.535 9.734 1.00 0.00 H new ATOM 350 N ARG A1207 3.345 4.375 1.371 1.00 0.00 N ATOM 351 CA ARG A1207 3.898 3.630 0.253 1.00 0.00 C ATOM 352 C ARG A1207 5.418 3.747 0.294 1.00 0.00 C ATOM 353 O ARG A1207 5.957 4.854 0.194 1.00 0.00 O ATOM 354 CB ARG A1207 3.335 4.156 -1.077 1.00 0.00 C ATOM 355 CG ARG A1207 4.132 3.737 -2.306 1.00 0.00 C ATOM 356 CD ARG A1207 3.624 2.430 -2.887 1.00 0.00 C ATOM 357 NE ARG A1207 4.137 2.203 -4.235 1.00 0.00 N ATOM 358 CZ ARG A1207 4.222 1.009 -4.821 1.00 0.00 C ATOM 359 NH1 ARG A1207 3.889 -0.096 -4.162 1.00 0.00 N ATOM 360 NH2 ARG A1207 4.662 0.926 -6.069 1.00 0.00 N ATOM 0 H ARG A1207 3.151 5.357 1.173 1.00 0.00 H new ATOM 0 HA ARG A1207 3.616 2.580 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A1207 2.309 3.806 -1.187 1.00 0.00 H new ATOM 0 HB3 ARG A1207 3.297 5.245 -1.037 1.00 0.00 H new ATOM 0 HG2 ARG A1207 4.072 4.519 -3.063 1.00 0.00 H new ATOM 0 HG3 ARG A1207 5.184 3.632 -2.039 1.00 0.00 H new ATOM 0 HD2 ARG A1207 3.921 1.604 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A1207 2.534 2.441 -2.909 1.00 0.00 H new ATOM 0 HE ARG A1207 4.452 3.015 -4.765 1.00 0.00 H new ATOM 0 HH11 ARG A1207 3.564 -0.036 -3.197 1.00 0.00 H new ATOM 0 HH12 ARG A1207 3.958 -1.004 -4.621 1.00 0.00 H new ATOM 0 HH21 ARG A1207 4.932 1.771 -6.572 1.00 0.00 H new ATOM 0 HH22 ARG A1207 4.731 0.017 -6.526 1.00 0.00 H new ATOM 374 N CYS A1208 6.081 2.600 0.466 1.00 0.00 N ATOM 375 CA CYS A1208 7.538 2.519 0.604 1.00 0.00 C ATOM 376 C CYS A1208 8.006 3.218 1.880 1.00 0.00 C ATOM 377 O CYS A1208 8.512 4.341 1.837 1.00 0.00 O ATOM 378 CB CYS A1208 8.246 3.097 -0.627 1.00 0.00 C ATOM 379 SG CYS A1208 8.252 1.981 -2.068 1.00 0.00 S ATOM 0 H CYS A1208 5.617 1.693 0.514 1.00 0.00 H new ATOM 0 HA CYS A1208 7.806 1.465 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A1208 7.762 4.033 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A1208 9.276 3.338 -0.362 1.00 0.00 H new ATOM 0 HG CYS A1208 8.869 2.554 -3.058 1.00 0.00 H new ATOM 384 N ASP A1209 7.830 2.545 3.016 1.00 0.00 N ATOM 385 CA ASP A1209 8.199 3.117 4.306 1.00 0.00 C ATOM 386 C ASP A1209 9.064 2.153 5.122 1.00 0.00 C ATOM 387 O ASP A1209 9.856 2.585 5.963 1.00 0.00 O ATOM 388 CB ASP A1209 6.946 3.529 5.102 1.00 0.00 C ATOM 389 CG ASP A1209 6.363 2.410 5.942 1.00 0.00 C ATOM 390 OD1 ASP A1209 5.773 1.477 5.363 1.00 0.00 O ATOM 391 OD2 ASP A1209 6.491 2.460 7.182 1.00 0.00 O ATOM 0 H ASP A1209 7.435 1.606 3.068 1.00 0.00 H new ATOM 0 HA ASP A1209 8.792 4.010 4.110 1.00 0.00 H new ATOM 0 HB2 ASP A1209 7.199 4.366 5.753 1.00 0.00 H new ATOM 0 HB3 ASP A1209 6.185 3.884 4.407 1.00 0.00 H new ATOM 396 N GLY A1210 8.910 0.855 4.876 1.00 0.00 N ATOM 397 CA GLY A1210 9.712 -0.130 5.567 1.00 0.00 C ATOM 398 C GLY A1210 8.949 -1.404 5.887 1.00 0.00 C ATOM 399 O GLY A1210 9.445 -2.504 5.642 1.00 0.00 O ATOM 0 H GLY A1210 8.242 0.471 4.208 1.00 0.00 H new ATOM 0 HA2 GLY A1210 10.579 -0.377 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A1210 10.089 0.303 6.494 1.00 0.00 H new ATOM 403 N VAL A1211 7.736 -1.258 6.411 1.00 0.00 N ATOM 404 CA VAL A1211 6.958 -2.403 6.892 1.00 0.00 C ATOM 405 C VAL A1211 5.661 -2.542 6.090 1.00 0.00 C ATOM 406 O VAL A1211 5.036 -1.543 5.744 1.00 0.00 O ATOM 407 CB VAL A1211 6.656 -2.250 8.414 1.00 0.00 C ATOM 408 CG1 VAL A1211 5.514 -3.149 8.881 1.00 0.00 C ATOM 409 CG2 VAL A1211 7.910 -2.529 9.230 1.00 0.00 C ATOM 0 H VAL A1211 7.267 -0.358 6.515 1.00 0.00 H new ATOM 0 HA VAL A1211 7.545 -3.310 6.749 1.00 0.00 H new ATOM 0 HB VAL A1211 6.337 -1.220 8.573 1.00 0.00 H new ATOM 0 HG11 VAL A1211 5.347 -3.001 9.948 1.00 0.00 H new ATOM 0 HG12 VAL A1211 4.606 -2.897 8.334 1.00 0.00 H new ATOM 0 HG13 VAL A1211 5.772 -4.192 8.695 1.00 0.00 H new ATOM 0 HG21 VAL A1211 7.686 -2.419 10.291 1.00 0.00 H new ATOM 0 HG22 VAL A1211 8.252 -3.545 9.035 1.00 0.00 H new ATOM 0 HG23 VAL A1211 8.691 -1.823 8.949 1.00 0.00 H new ATOM 419 N TYR A1212 5.269 -3.781 5.793 1.00 0.00 N ATOM 420 CA TYR A1212 4.068 -4.047 4.998 1.00 0.00 C ATOM 421 C TYR A1212 2.805 -3.740 5.811 1.00 0.00 C ATOM 422 O TYR A1212 2.521 -4.412 6.802 1.00 0.00 O ATOM 423 CB TYR A1212 4.028 -5.512 4.541 1.00 0.00 C ATOM 424 CG TYR A1212 5.117 -5.936 3.562 1.00 0.00 C ATOM 425 CD1 TYR A1212 6.134 -5.074 3.158 1.00 0.00 C ATOM 426 CD2 TYR A1212 5.124 -7.226 3.049 1.00 0.00 C ATOM 427 CE1 TYR A1212 7.115 -5.489 2.273 1.00 0.00 C ATOM 428 CE2 TYR A1212 6.098 -7.644 2.164 1.00 0.00 C ATOM 429 CZ TYR A1212 7.093 -6.773 1.781 1.00 0.00 C ATOM 430 OH TYR A1212 8.067 -7.190 0.902 1.00 0.00 O ATOM 0 H TYR A1212 5.767 -4.620 6.092 1.00 0.00 H new ATOM 0 HA TYR A1212 4.102 -3.400 4.122 1.00 0.00 H new ATOM 0 HB2 TYR A1212 4.092 -6.149 5.423 1.00 0.00 H new ATOM 0 HB3 TYR A1212 3.059 -5.702 4.080 1.00 0.00 H new ATOM 0 HD1 TYR A1212 6.158 -4.065 3.542 1.00 0.00 H new ATOM 0 HD2 TYR A1212 4.351 -7.918 3.349 1.00 0.00 H new ATOM 0 HE1 TYR A1212 7.895 -4.806 1.970 1.00 0.00 H new ATOM 0 HE2 TYR A1212 6.079 -8.651 1.774 1.00 0.00 H new ATOM 0 HH TYR A1212 7.905 -8.124 0.653 1.00 0.00 H new ATOM 440 N ASP A1213 2.056 -2.722 5.395 1.00 0.00 N ATOM 441 CA ASP A1213 0.841 -2.318 6.095 1.00 0.00 C ATOM 442 C ASP A1213 -0.407 -2.640 5.285 1.00 0.00 C ATOM 443 O ASP A1213 -1.528 -2.518 5.787 1.00 0.00 O ATOM 444 CB ASP A1213 0.855 -0.818 6.418 1.00 0.00 C ATOM 445 CG ASP A1213 1.807 -0.012 5.565 1.00 0.00 C ATOM 446 OD1 ASP A1213 1.714 -0.070 4.320 1.00 0.00 O ATOM 447 OD2 ASP A1213 2.680 0.672 6.131 1.00 0.00 O ATOM 0 H ASP A1213 2.271 -2.159 4.572 1.00 0.00 H new ATOM 0 HA ASP A1213 0.816 -2.886 7.025 1.00 0.00 H new ATOM 0 HB2 ASP A1213 -0.152 -0.421 6.293 1.00 0.00 H new ATOM 0 HB3 ASP A1213 1.122 -0.686 7.466 1.00 0.00 H new ATOM 452 N CYS A1214 -0.229 -3.043 4.036 1.00 0.00 N ATOM 453 CA CYS A1214 -1.361 -3.422 3.204 1.00 0.00 C ATOM 454 C CYS A1214 -1.787 -4.843 3.528 1.00 0.00 C ATOM 455 O CYS A1214 -0.967 -5.673 3.923 1.00 0.00 O ATOM 456 CB CYS A1214 -1.023 -3.308 1.716 1.00 0.00 C ATOM 457 SG CYS A1214 -2.356 -2.600 0.700 1.00 0.00 S ATOM 0 H CYS A1214 0.680 -3.116 3.579 1.00 0.00 H new ATOM 0 HA CYS A1214 -2.181 -2.736 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A1214 -0.130 -2.693 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A1214 -0.777 -4.299 1.334 1.00 0.00 H new ATOM 462 N ARG A1215 -3.065 -5.126 3.328 1.00 0.00 N ATOM 463 CA ARG A1215 -3.626 -6.435 3.653 1.00 0.00 C ATOM 464 C ARG A1215 -3.287 -7.465 2.574 1.00 0.00 C ATOM 465 O ARG A1215 -3.648 -8.636 2.685 1.00 0.00 O ATOM 466 CB ARG A1215 -5.143 -6.326 3.830 1.00 0.00 C ATOM 467 CG ARG A1215 -5.561 -5.199 4.765 1.00 0.00 C ATOM 468 CD ARG A1215 -6.896 -5.486 5.432 1.00 0.00 C ATOM 469 NE ARG A1215 -6.797 -6.573 6.404 1.00 0.00 N ATOM 470 CZ ARG A1215 -7.563 -7.664 6.387 1.00 0.00 C ATOM 471 NH1 ARG A1215 -8.499 -7.811 5.454 1.00 0.00 N ATOM 472 NH2 ARG A1215 -7.396 -8.607 7.305 1.00 0.00 N ATOM 0 H ARG A1215 -3.739 -4.465 2.940 1.00 0.00 H new ATOM 0 HA ARG A1215 -3.182 -6.774 4.589 1.00 0.00 H new ATOM 0 HB2 ARG A1215 -5.605 -6.170 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A1215 -5.525 -7.270 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A1215 -4.796 -5.057 5.528 1.00 0.00 H new ATOM 0 HG3 ARG A1215 -5.628 -4.267 4.204 1.00 0.00 H new ATOM 0 HD2 ARG A1215 -7.254 -4.585 5.930 1.00 0.00 H new ATOM 0 HD3 ARG A1215 -7.633 -5.745 4.672 1.00 0.00 H new ATOM 0 HE ARG A1215 -6.098 -6.492 7.142 1.00 0.00 H new ATOM 0 HH11 ARG A1215 -8.633 -7.087 4.748 1.00 0.00 H new ATOM 0 HH12 ARG A1215 -9.083 -8.647 5.445 1.00 0.00 H new ATOM 0 HH21 ARG A1215 -6.681 -8.498 8.024 1.00 0.00 H new ATOM 0 HH22 ARG A1215 -7.982 -9.441 7.291 1.00 0.00 H new ATOM 486 N ASP A1216 -2.592 -7.017 1.534 1.00 0.00 N ATOM 487 CA ASP A1216 -2.167 -7.900 0.456 1.00 0.00 C ATOM 488 C ASP A1216 -0.683 -7.695 0.146 1.00 0.00 C ATOM 489 O ASP A1216 -0.187 -8.153 -0.883 1.00 0.00 O ATOM 490 CB ASP A1216 -3.017 -7.658 -0.791 1.00 0.00 C ATOM 491 CG ASP A1216 -3.244 -8.913 -1.614 1.00 0.00 C ATOM 492 OD1 ASP A1216 -2.687 -9.979 -1.268 1.00 0.00 O ATOM 493 OD2 ASP A1216 -3.988 -8.838 -2.612 1.00 0.00 O ATOM 0 H ASP A1216 -2.311 -6.044 1.415 1.00 0.00 H new ATOM 0 HA ASP A1216 -2.307 -8.932 0.776 1.00 0.00 H new ATOM 0 HB2 ASP A1216 -3.982 -7.249 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A1216 -2.531 -6.906 -1.413 1.00 0.00 H new ATOM 498 N ASN A1217 0.005 -6.976 1.053 1.00 0.00 N ATOM 499 CA ASN A1217 1.458 -6.719 0.962 1.00 0.00 C ATOM 500 C ASN A1217 1.854 -6.031 -0.346 1.00 0.00 C ATOM 501 O ASN A1217 2.997 -6.135 -0.796 1.00 0.00 O ATOM 502 CB ASN A1217 2.255 -8.022 1.128 1.00 0.00 C ATOM 503 CG ASN A1217 1.930 -8.762 2.411 1.00 0.00 C ATOM 504 OD1 ASN A1217 1.845 -8.169 3.488 1.00 0.00 O ATOM 505 ND2 ASN A1217 1.749 -10.067 2.305 1.00 0.00 N ATOM 0 H ASN A1217 -0.431 -6.555 1.873 1.00 0.00 H new ATOM 0 HA ASN A1217 1.702 -6.038 1.777 1.00 0.00 H new ATOM 0 HB2 ASN A1217 2.053 -8.675 0.279 1.00 0.00 H new ATOM 0 HB3 ASN A1217 3.321 -7.794 1.108 1.00 0.00 H new ATOM 0 HD21 ASN A1217 1.530 -10.620 3.133 1.00 0.00 H new ATOM 0 HD22 ASN A1217 1.828 -10.521 1.395 1.00 0.00 H new ATOM 512 N SER A1218 0.920 -5.303 -0.939 1.00 0.00 N ATOM 513 CA SER A1218 1.160 -4.642 -2.212 1.00 0.00 C ATOM 514 C SER A1218 1.783 -3.267 -2.002 1.00 0.00 C ATOM 515 O SER A1218 2.258 -2.641 -2.949 1.00 0.00 O ATOM 516 CB SER A1218 -0.159 -4.518 -2.969 1.00 0.00 C ATOM 517 OG SER A1218 -1.122 -5.430 -2.454 1.00 0.00 O ATOM 0 H SER A1218 -0.014 -5.155 -0.557 1.00 0.00 H new ATOM 0 HA SER A1218 1.861 -5.239 -2.796 1.00 0.00 H new ATOM 0 HB2 SER A1218 -0.536 -3.499 -2.888 1.00 0.00 H new ATOM 0 HB3 SER A1218 0.004 -4.714 -4.029 1.00 0.00 H new ATOM 0 HG SER A1218 -1.663 -4.983 -1.771 1.00 0.00 H new ATOM 523 N ASP A1219 1.809 -2.831 -0.746 1.00 0.00 N ATOM 524 CA ASP A1219 2.265 -1.492 -0.388 1.00 0.00 C ATOM 525 C ASP A1219 3.737 -1.294 -0.715 1.00 0.00 C ATOM 526 O ASP A1219 4.129 -0.237 -1.207 1.00 0.00 O ATOM 527 CB ASP A1219 2.019 -1.213 1.096 1.00 0.00 C ATOM 528 CG ASP A1219 2.598 -2.284 2.008 1.00 0.00 C ATOM 529 OD1 ASP A1219 2.008 -3.390 2.081 1.00 0.00 O ATOM 530 OD2 ASP A1219 3.636 -2.047 2.634 1.00 0.00 O ATOM 0 H ASP A1219 1.515 -3.395 0.051 1.00 0.00 H new ATOM 0 HA ASP A1219 1.687 -0.785 -0.983 1.00 0.00 H new ATOM 0 HB2 ASP A1219 2.455 -0.248 1.356 1.00 0.00 H new ATOM 0 HB3 ASP A1219 0.946 -1.135 1.272 1.00 0.00 H new ATOM 535 N GLU A1220 4.546 -2.310 -0.454 1.00 0.00 N ATOM 536 CA GLU A1220 5.970 -2.220 -0.738 1.00 0.00 C ATOM 537 C GLU A1220 6.332 -3.040 -1.967 1.00 0.00 C ATOM 538 O GLU A1220 7.492 -3.078 -2.382 1.00 0.00 O ATOM 539 CB GLU A1220 6.788 -2.661 0.473 1.00 0.00 C ATOM 540 CG GLU A1220 7.644 -1.551 1.056 1.00 0.00 C ATOM 541 CD GLU A1220 6.856 -0.610 1.941 1.00 0.00 C ATOM 542 OE1 GLU A1220 5.845 -0.036 1.484 1.00 0.00 O ATOM 543 OE2 GLU A1220 7.235 -0.421 3.107 1.00 0.00 O ATOM 0 H GLU A1220 4.245 -3.197 -0.050 1.00 0.00 H new ATOM 0 HA GLU A1220 6.210 -1.178 -0.949 1.00 0.00 H new ATOM 0 HB2 GLU A1220 6.112 -3.032 1.244 1.00 0.00 H new ATOM 0 HB3 GLU A1220 7.431 -3.493 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A1220 8.458 -1.990 1.633 1.00 0.00 H new ATOM 0 HG3 GLU A1220 8.099 -0.984 0.244 1.00 0.00 H new ATOM 550 N ALA A1221 5.331 -3.685 -2.551 1.00 0.00 N ATOM 551 CA ALA A1221 5.512 -4.397 -3.801 1.00 0.00 C ATOM 552 C ALA A1221 5.548 -3.399 -4.950 1.00 0.00 C ATOM 553 O ALA A1221 4.525 -2.812 -5.313 1.00 0.00 O ATOM 554 CB ALA A1221 4.401 -5.417 -4.003 1.00 0.00 C ATOM 0 H ALA A1221 4.384 -3.728 -2.175 1.00 0.00 H new ATOM 0 HA ALA A1221 6.457 -4.939 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A1221 4.555 -5.941 -4.947 1.00 0.00 H new ATOM 0 HB2 ALA A1221 4.413 -6.135 -3.183 1.00 0.00 H new ATOM 0 HB3 ALA A1221 3.438 -4.907 -4.024 1.00 0.00 H new